disodium;2-methylidene-1H-naphthalene-1-sulfonate;2-phenylethenesulfonate

C19H16Na2O6S2 — CID 140992161

IUPACdisodium;2-methylidene-1H-naphthalene-1-sulfonate;2-phenylethenesulfonate
SMILESC=C1C=Cc2ccccc2C1S(=O)(=O)[O-].O=S(=O)([O-])C=Cc1ccccc1.[Na+].[Na+]
InChIInChI=1S/C11H10O3S.C8H8O3S.2Na/c1-8-6-7-9-4-2-3-5-10(9)11(8)15(12,13)14;9-12(10,11)7-6-8-4-2-1-3-5-8;;/h2-7,11H,1H2,(H,12,13,14);1-7H,(H,9,10,11);;/q;;2*+1/p-2
InChIKeyDEBQFLYGFWVBHD-UHFFFAOYSA-L
MW450.45 g/mol
LogP-2.93
Rot. Bonds3

About disodium;2-methylidene-1H-naphthalene-1-sulfonate;2-phenylethenesulfonate

disodium;2-methylidene-1H-naphthalene-1-sulfonate;2-phenylethenesulfonate (PubChem CID 140992161) has the molecular formula C19H16Na2O6S2 and a molecular weight of 450.45 g/mol. Its IUPAC name is disodium;2-methylidene-1H-naphthalene-1-sulfonate;2-phenylethenesulfonate.

Molecular Properties

Compound Namedisodium;2-methylidene-1H-naphthalene-1-sulfonate;2-phenylethenesulfonate
PubChem CID140992161
Molecular FormulaC19H16Na2O6S2
Molecular Weight450.45 g/mol
Exact Mass450.02
IUPAC Namedisodium;2-methylidene-1H-naphthalene-1-sulfonate;2-phenylethenesulfonate
SMILESC=C1C=Cc2ccccc2C1S(=O)(=O)[O-].O=S(=O)([O-])C=Cc1ccccc1.[Na+].[Na+]
InChIInChI=1S/C11H10O3S.C8H8O3S.2Na/c1-8-6-7-9-4-2-3-5-10(9)11(8)15(12,13)14;9-12(10,11)7-6-8-4-2-1-3-5-8;;/h2-7,11H,1H2,(H,12,13,14);1-7H,(H,9,10,11);;/q;;2*+1/p-2
InChIKeyDEBQFLYGFWVBHD-UHFFFAOYSA-L
XLogP-2.93
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 5-2.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;2-methylidene-1H-naphthalene-1-sulfonate;2-phenylethenesulfonate?
The IUPAC name of disodium;2-methylidene-1H-naphthalene-1-sulfonate;2-phenylethenesulfonate (CID 140992161) is disodium;2-methylidene-1H-naphthalene-1-sulfonate;2-phenylethenesulfonate.
What is the SMILES notation for disodium;2-methylidene-1H-naphthalene-1-sulfonate;2-phenylethenesulfonate?
The canonical SMILES for disodium;2-methylidene-1H-naphthalene-1-sulfonate;2-phenylethenesulfonate is C=C1C=Cc2ccccc2C1S(=O)(=O)[O-].O=S(=O)([O-])C=Cc1ccccc1.[Na+].[Na+].
What is the InChIKey of disodium;2-methylidene-1H-naphthalene-1-sulfonate;2-phenylethenesulfonate?
The InChIKey is DEBQFLYGFWVBHD-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H10O3S.C8H8O3S.2Na/c1-8-6-7-9-4-2-3-5-10(9)11(8)15(12,13)14;9-12(10,11)7-6-8-4-2-1-3-5-8;;/h2-7,11H,1H2,(H,12,13,14);1-7H,(H,9,10,11);;/q;;2*+1/p-2.
What are the key properties of disodium;2-methylidene-1H-naphthalene-1-sulfonate;2-phenylethenesulfonate?
disodium;2-methylidene-1H-naphthalene-1-sulfonate;2-phenylethenesulfonate has a molecular weight of 450.45 g/mol, XLogP of -2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-methylidene-1H-naphthalene-1-sulfonate;2-phenylethenesulfonate is sourced from PubChem (CID 140992161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).